CID 4591825

7-(4-bromophenyl)-6-(2-methoxyphenyl)-7,12-dihydro-6h-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine

Structural Information

Molecular Formula
C25H19BrN4O2
SMILES
COC1=CC=CC=C1C2C3=C(C4=CC=CC=C4O2)NC5=NC=NN5C3C6=CC=C(C=C6)Br
InChI
InChI=1S/C25H19BrN4O2/c1-31-19-8-4-3-7-18(19)24-21-22(17-6-2-5-9-20(17)32-24)29-25-27-14-28-30(25)23(21)15-10-12-16(26)13-11-15/h2-14,23-24H,1H3,(H,27,28,29)
InChIKey
KGSBSEOZVAQGOR-UHFFFAOYSA-N
Compound name
11-(4-bromophenyl)-9-(2-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.06915 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.07643 212.5
[M+Na]+ 509.05837 223.2
[M-H]- 485.06187 221.1
[M+NH4]+ 504.10297 220.7
[M+K]+ 525.03231 210.5
[M+H-H2O]+ 469.06641 207.6
[M+HCOO]- 531.06735 221.5
[M+CH3COO]- 545.08300 221.1
[M+Na-2H]- 507.04382 215.4
[M]+ 486.06860 230.2
[M]- 486.06970 230.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.